EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	OA1Z4N1842
EPA CompTox	DTXSID4024193

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

OA1Z4N1842

EPA CompTox

DTXSID4024193


InChI Key	LLWADFLAOKUBDR-UHFFFAOYSA-N
Smiles	Cc1cc(Cl)ccc1OCCCC(O)=O
InChI	InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)

InChI Key

LLWADFLAOKUBDR-UHFFFAOYSA-N

Smiles

Cc1cc(Cl)ccc1OCCCC(O)=O

InChI

InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)

Property Name	Value
Molecular Formula	C11H13Cl1O3
Molecular Weight	228.06
AlogP	2.89
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	46.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H13Cl1O3

Molecular Weight

228.06

AlogP

2.89

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

46.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	94-81-5
NORMAN SUSDAT
FDA SRS	OA1Z4N1842
PubChem	7207
ChemSpider	6938.0

Resources

Reference

CAS NUMBER

94-81-5

NORMAN SUSDAT

FDA SRS

OA1Z4N1842

PubChem

7207

ChemSpider

6938.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

MCPB

Structure

Physicochemical Descriptors

Cross References